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Machine learning-based atom contribution method for the prediction of surface charge density profiles and solvent design
atom contribution computer-aided molecular design decomposition-based algorithm machine learning
2023/6/19
Solvents are widely used in chemical processes. The use of efficient model-based solvent selection techniques is an option worth considering for rapid identification of candidates with better economic...
Stanford scientist’s new approach may accelerate design of high-power batteries
Stanford scientist accelerate design high-power batteries
2017/4/27
Research led by a Stanford scientist promises to increase the performance of high-power electrical storage devices, such as car batteries.In work published this week inApplied Physics Letters, the res...
Rational design of novel A-A-D-A-A type electron donors for small molecule organic solar cells
novel A-A-D-A-A type electron donors small molecule organic solar cells
2016/12/2
We theoretically designed four new A-A-D-A-A type electron donors by side-by-side combination of strong electron-withdrawing groups. The electronic structures and optical absorption spectra of donors ...